The stable structures and energies of Ni clusters were investigated using particle swarm optimization(PSO)combined with simulated annealing(SA).Sutton-Chen many-body potential was used in describing the interatomic in...The stable structures and energies of Ni clusters were investigated using particle swarm optimization(PSO)combined with simulated annealing(SA).Sutton-Chen many-body potential was used in describing the interatomic interactions.The simulation results indicate that the structures of Ni clusters are icosahedral-like and binding energy per atom tends to approach that of bulk materials when the atoms number increases.The stability of Ni clusters depends not only on size but also on symmetrical characterization.The structure stability of Nin clusters increases with the increase of total atom number n.It is also found that there exists direct correlation between stability and geometrical structures of the clusters,and relatively higher symmetry clusters are more stable.From the results of the second difference in the binding energy,the clusters at n=3 is more stable than others,and the magic numbers effect is also found.展开更多
A molecular dynamics (MD) simulation study has been performed for the rapid solidification of Cu70Ni30 adopting the quantum Sutton-Chen many-body potentials. By analyzing the bond-types and the relation of atomic aver...A molecular dynamics (MD) simulation study has been performed for the rapid solidification of Cu70Ni30 adopting the quantum Sutton-Chen many-body potentials. By analyzing the bond-types and the relation of atomic average energy versus temperature, it was demonstrated that as cooling rate being 2 × 1012 K/s, the Cu70Ni30 formed fcc crystal structures and freezing point was found. In addition, having analyzed the transformation of microstructures and the detail of crystal growth by using atomic trace and visual method, not only could the formation of binary disordered solid solution be showed, but also the solidification of liquid metals and the crystal growth processes could be further understood.展开更多
基金Project(60371046)supported by the National Natural Science Foundation of China
文摘The stable structures and energies of Ni clusters were investigated using particle swarm optimization(PSO)combined with simulated annealing(SA).Sutton-Chen many-body potential was used in describing the interatomic interactions.The simulation results indicate that the structures of Ni clusters are icosahedral-like and binding energy per atom tends to approach that of bulk materials when the atoms number increases.The stability of Ni clusters depends not only on size but also on symmetrical characterization.The structure stability of Nin clusters increases with the increase of total atom number n.It is also found that there exists direct correlation between stability and geometrical structures of the clusters,and relatively higher symmetry clusters are more stable.From the results of the second difference in the binding energy,the clusters at n=3 is more stable than others,and the magic numbers effect is also found.
基金supported by the National Natural Science Foundation of China(Grant No.50271026).
文摘A molecular dynamics (MD) simulation study has been performed for the rapid solidification of Cu70Ni30 adopting the quantum Sutton-Chen many-body potentials. By analyzing the bond-types and the relation of atomic average energy versus temperature, it was demonstrated that as cooling rate being 2 × 1012 K/s, the Cu70Ni30 formed fcc crystal structures and freezing point was found. In addition, having analyzed the transformation of microstructures and the detail of crystal growth by using atomic trace and visual method, not only could the formation of binary disordered solid solution be showed, but also the solidification of liquid metals and the crystal growth processes could be further understood.
